MMsINC Database Search


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MMsINC code: MMs01469563

Type: Neutral
Formula: C₂₂H₂₆N₂O₅

SMILES:

o1cccc1C(=O)Nc1cc(ccc1C)C(OCC(=O)N(C)C1CCCCC1)=O

InChI:

InChI=1/C22H26N2O5/c1-15-10-11-16(13-18(15)23-21(26)19-9-6-12-28-19)22(27)29-14-20(25)24(2)17-7-4-3-5-8-17/h6,9-13,17H,3-5,7-8,14H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5374 kcal/mol

Physical Properties
Molecular Weight: 398.459 g/mol	logS: -5.18636	SlogP: 3.78822	Reactive groups: 0

Topological Properties
Globularity: 0.0207715	Sterimol/B1: 2.35981	Sterimol/B2: 3.56599	Sterimol/B3: 3.72457
Sterimol/B4: 8.38297	Sterimol/L: 22.4831

Surface and Volume Properties
Accessible surface: 706.622	Positive charged surface: 451.478	Negative charged surface: 255.144	Volume: 384.25
Hydrophobic surface: 593.796	Hydrophilic surface: 112.826

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.